7GOF

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z137811222

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92124
Spacegroup name	P 21 21 21
Unit cell lengths	42.802, 62.079, 147.845
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.300 - 1.500
R-factor	0.20354
Rwork	0.202
R-free	0.23148
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.494
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.200	1.520
High resolution limit [Å]	1.500	1.500
Rmerge	0.184	4.446
Rmeas	0.192	4.693
Rpim	0.052	1.469
Total number of observations	823851	31516
Number of reflections	64293	3113
<I/σ(I)>	5.9	0.3
Completeness [%]	99.7
Redundancy	12.8	10.1
CC(1/2)	0.996	0.070

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.14	298	25% PEG 3350, 0.1M Tris, 0.2M Ammonium acetate